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Substance Name: Ergocristinine methanesulfonate
RN: 74137-64-7
InChIKey: WECZKEGDCUZFPL-VZGXJIAFSA-N

Molecular Formula

  • C35-H39-N5-O5.C-H4-O3-S

Molecular Weight

  • 705.8287
 
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Names and Synonyms

Results Name

  • Ergocristinine methanesulfonate

Synonym

  • Ergocristinine methanesulfonate

Systematic Name

  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha,8-alpha)-, monomethanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 74137-64-7

System Generated Number

  • 0074137647

Molecular Formulas

Molecular Formula

  • C35-H39-N5-O5.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C35-H39-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C35H39N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,27+,28-,29+,34-,35+;/m1./s1

InChIKey

WECZKEGDCUZFPL-VZGXJIAFSA-N

Smiles

CC(C)[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 600mg/kg (600mg/kg)   British UK Patent Application. Vol. #2025960,